USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 PHE N :NH3+ -131:sc= 0.29 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 4 GLN : amide:sc=-0.00775 X(o=-0.0078,f=-0.39) USER MOD Single : A 6 ASN : amide:sc=-0.00364 K(o=-0.0036,f=-1.1) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.765 0.008 0.019 1.00 0.00 N ATOM 2 CA PHE A 1 2.627 0.007 -1.219 1.00 0.00 C ATOM 3 C PHE A 1 2.796 -1.285 -2.090 1.00 0.00 C ATOM 4 O PHE A 1 3.082 -1.191 -3.285 1.00 0.00 O ATOM 5 CB PHE A 1 4.016 0.568 -0.795 1.00 0.00 C ATOM 6 CG PHE A 1 4.811 -0.153 0.323 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.586 -1.284 0.041 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.742 0.317 1.640 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.269 -1.940 1.064 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.428 -0.337 2.660 1.00 0.00 C ATOM 11 CZ PHE A 1 6.190 -1.467 2.371 1.00 0.00 C ATOM 0 H1 PHE A 1 1.123 0.826 -0.005 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.207 -0.869 0.054 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.370 0.068 0.863 1.00 0.00 H new ATOM 0 HA PHE A 1 2.063 0.616 -1.926 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.646 0.591 -1.684 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.871 1.602 -0.481 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.655 -1.650 -0.973 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.152 1.193 1.866 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.860 -2.816 0.842 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.369 0.031 3.674 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.720 -1.977 3.162 1.00 0.00 H new ATOM 21 N GLN A 2 2.621 -2.472 -1.505 1.00 0.00 N ATOM 22 CA GLN A 2 2.555 -3.769 -2.227 1.00 0.00 C ATOM 23 C GLN A 2 1.354 -3.980 -3.205 1.00 0.00 C ATOM 24 O GLN A 2 1.515 -4.681 -4.208 1.00 0.00 O ATOM 25 CB GLN A 2 2.665 -4.892 -1.153 1.00 0.00 C ATOM 26 CG GLN A 2 1.761 -4.782 0.112 1.00 0.00 C ATOM 27 CD GLN A 2 1.653 -6.060 0.956 1.00 0.00 C ATOM 28 OE1 GLN A 2 1.710 -7.189 0.479 1.00 0.00 O ATOM 29 NE2 GLN A 2 1.462 -5.937 2.246 1.00 0.00 N ATOM 0 H GLN A 2 2.518 -2.573 -0.495 1.00 0.00 H new ATOM 0 HA GLN A 2 3.389 -3.791 -2.929 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.446 -5.843 -1.639 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.702 -4.936 -0.820 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.145 -3.981 0.744 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.759 -4.488 -0.202 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.411 -5.010 2.668 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.365 -6.768 2.829 1.00 0.00 H new ATOM 38 N TRP A 3 0.167 -3.410 -2.928 1.00 0.00 N ATOM 39 CA TRP A 3 -1.045 -3.610 -3.768 1.00 0.00 C ATOM 40 C TRP A 3 -2.115 -2.466 -3.747 1.00 0.00 C ATOM 41 O TRP A 3 -3.285 -2.733 -4.030 1.00 0.00 O ATOM 42 CB TRP A 3 -1.643 -5.035 -3.536 1.00 0.00 C ATOM 43 CG TRP A 3 -1.737 -5.636 -2.123 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.096 -6.828 -1.748 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.431 -5.225 -1.001 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.401 -7.204 -0.427 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.230 -6.191 0.017 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.230 -4.087 -0.754 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -2.854 -6.035 1.276 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -3.847 -3.960 0.488 1.00 0.00 C ATOM 51 CH2 TRP A 3 -3.660 -4.915 1.493 1.00 0.00 C ATOM 0 H TRP A 3 0.013 -2.801 -2.124 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.689 -3.543 -4.796 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.652 -5.028 -3.947 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.057 -5.729 -4.139 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.444 -7.391 -2.399 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.085 -8.029 0.083 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.360 -3.330 -1.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.710 -6.768 2.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.482 -3.108 0.679 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.145 -4.785 2.449 1.00 0.00 H new ATOM 62 N GLN A 4 -1.757 -1.184 -3.535 1.00 0.00 N ATOM 63 CA GLN A 4 -2.754 -0.066 -3.404 1.00 0.00 C ATOM 64 C GLN A 4 -3.751 0.209 -4.588 1.00 0.00 C ATOM 65 O GLN A 4 -4.786 0.844 -4.382 1.00 0.00 O ATOM 66 CB GLN A 4 -2.037 1.219 -2.886 1.00 0.00 C ATOM 67 CG GLN A 4 -1.266 2.147 -3.864 1.00 0.00 C ATOM 68 CD GLN A 4 -0.045 1.550 -4.562 1.00 0.00 C ATOM 69 OE1 GLN A 4 1.077 1.567 -4.070 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.247 1.009 -5.734 1.00 0.00 N ATOM 0 H GLN A 4 -0.787 -0.881 -3.449 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.464 -0.437 -2.665 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.792 1.830 -2.392 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.330 0.904 -2.118 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.963 2.487 -4.630 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.944 3.030 -3.312 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.184 0.999 -6.136 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.533 0.597 -6.247 1.00 0.00 H new ATOM 79 N ARG A 5 -3.459 -0.299 -5.798 1.00 0.00 N ATOM 80 CA ARG A 5 -4.448 -0.399 -6.908 1.00 0.00 C ATOM 81 C ARG A 5 -4.647 -1.853 -7.501 1.00 0.00 C ATOM 82 O ARG A 5 -5.078 -1.980 -8.654 1.00 0.00 O ATOM 83 CB ARG A 5 -4.012 0.663 -7.975 1.00 0.00 C ATOM 84 CG ARG A 5 -5.029 1.799 -8.266 1.00 0.00 C ATOM 85 CD ARG A 5 -6.495 1.442 -8.612 1.00 0.00 C ATOM 86 NE ARG A 5 -6.574 0.371 -9.645 1.00 0.00 N ATOM 87 CZ ARG A 5 -7.543 0.211 -10.543 1.00 0.00 C ATOM 88 NH1 ARG A 5 -8.572 1.014 -10.658 1.00 0.00 N ATOM 89 NH2 ARG A 5 -7.460 -0.805 -11.351 1.00 0.00 N ATOM 0 H ARG A 5 -2.535 -0.654 -6.043 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.447 -0.186 -6.528 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.077 1.116 -7.645 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.802 0.143 -8.910 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.049 2.450 -7.392 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.633 2.388 -9.093 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.012 1.116 -7.710 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.011 2.332 -8.971 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.811 -0.306 -9.666 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.663 1.818 -10.037 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.281 0.835 -11.369 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.671 -1.447 -11.283 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.184 -0.959 -12.052 1.00 0.00 H new ATOM 103 N ASN A 6 -4.359 -2.946 -6.751 1.00 0.00 N ATOM 104 CA ASN A 6 -4.236 -4.329 -7.314 1.00 0.00 C ATOM 105 C ASN A 6 -4.693 -5.452 -6.313 1.00 0.00 C ATOM 106 O ASN A 6 -3.917 -6.349 -5.966 1.00 0.00 O ATOM 107 CB ASN A 6 -2.760 -4.543 -7.778 1.00 0.00 C ATOM 108 CG ASN A 6 -2.399 -3.946 -9.142 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.845 -4.418 -10.183 1.00 0.00 O ATOM 110 ND2 ASN A 6 -1.571 -2.932 -9.199 1.00 0.00 N ATOM 0 H ASN A 6 -4.205 -2.902 -5.744 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.915 -4.414 -8.163 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.097 -4.114 -7.027 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.559 -5.614 -7.806 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.303 -2.543 -10.103 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.194 -2.532 -8.340 1.00 0.00 H new ATOM 117 N ILE A 7 -5.980 -5.469 -5.917 1.00 0.00 N ATOM 118 CA ILE A 7 -6.568 -6.565 -5.060 1.00 0.00 C ATOM 119 C ILE A 7 -7.536 -7.538 -5.814 1.00 0.00 C ATOM 120 O ILE A 7 -7.771 -8.649 -5.340 1.00 0.00 O ATOM 121 CB ILE A 7 -7.223 -6.108 -3.697 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.198 -4.598 -3.328 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.703 -6.996 -2.534 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.868 -4.073 -2.774 1.00 0.00 C ATOM 0 H ILE A 7 -6.650 -4.742 -6.168 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.665 -7.117 -4.799 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.288 -6.261 -3.869 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.454 -4.021 -4.217 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.978 -4.410 -2.590 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.160 -6.674 -1.598 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.964 -8.037 -2.726 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.620 -6.901 -2.460 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.961 -3.010 -2.550 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.614 -4.615 -1.863 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.082 -4.220 -3.515 1.00 0.00 H new ATOM 136 N ARG A 8 -8.087 -7.164 -6.981 1.00 0.00 N ATOM 137 CA ARG A 8 -8.866 -8.100 -7.842 1.00 0.00 C ATOM 138 C ARG A 8 -8.053 -9.291 -8.462 1.00 0.00 C ATOM 139 O ARG A 8 -8.655 -10.320 -8.777 1.00 0.00 O ATOM 140 CB ARG A 8 -9.616 -7.289 -8.928 1.00 0.00 C ATOM 141 CG ARG A 8 -10.732 -6.349 -8.402 1.00 0.00 C ATOM 142 CD ARG A 8 -11.460 -5.573 -9.526 1.00 0.00 C ATOM 143 NE ARG A 8 -12.940 -5.583 -9.341 1.00 0.00 N ATOM 144 CZ ARG A 8 -13.657 -4.686 -8.662 1.00 0.00 C ATOM 145 NH1 ARG A 8 -13.134 -3.676 -8.014 1.00 0.00 N ATOM 146 NH2 ARG A 8 -14.951 -4.828 -8.636 1.00 0.00 N ATOM 0 H ARG A 8 -8.013 -6.220 -7.359 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.574 -8.600 -7.181 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.889 -6.691 -9.478 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.057 -7.987 -9.639 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.461 -6.938 -7.846 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.297 -5.636 -7.701 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.104 -4.543 -9.545 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.212 -6.014 -10.491 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.453 -6.350 -9.776 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.123 -3.541 -8.010 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.738 -3.024 -7.513 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.388 -5.608 -9.126 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.527 -4.159 -8.126 1.00 0.00 H new ATOM 160 N LYS A 9 -6.712 -9.181 -8.600 1.00 0.00 N ATOM 161 CA LYS A 9 -5.823 -10.359 -8.787 1.00 0.00 C ATOM 162 C LYS A 9 -5.629 -11.258 -7.510 1.00 0.00 C ATOM 163 O LYS A 9 -5.793 -12.476 -7.601 1.00 0.00 O ATOM 164 CB LYS A 9 -4.509 -9.924 -9.504 1.00 0.00 C ATOM 165 CG LYS A 9 -3.414 -9.237 -8.648 1.00 0.00 C ATOM 166 CD LYS A 9 -2.126 -8.835 -9.402 1.00 0.00 C ATOM 167 CE LYS A 9 -2.232 -7.570 -10.282 1.00 0.00 C ATOM 168 NZ LYS A 9 -2.445 -7.900 -11.717 1.00 0.00 N ATOM 0 H LYS A 9 -6.218 -8.289 -8.586 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.336 -11.054 -9.451 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.069 -10.809 -9.964 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.778 -9.245 -10.313 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.841 -8.343 -8.195 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.141 -9.908 -7.834 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.332 -8.681 -8.671 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.821 -9.670 -10.033 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.056 -6.951 -9.927 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.322 -6.980 -10.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.510 -7.021 -12.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.647 -8.469 -12.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.327 -8.441 -11.822 1.00 0.00 H new ATOM 182 N VAL A 10 -5.331 -10.677 -6.325 1.00 0.00 N ATOM 183 CA VAL A 10 -5.271 -11.431 -5.027 1.00 0.00 C ATOM 184 C VAL A 10 -6.717 -11.478 -4.409 1.00 0.00 C ATOM 185 O VAL A 10 -7.030 -10.787 -3.435 1.00 0.00 O ATOM 186 CB VAL A 10 -4.179 -10.810 -4.076 1.00 0.00 C ATOM 187 CG1 VAL A 10 -4.006 -11.605 -2.758 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.763 -10.688 -4.694 1.00 0.00 C ATOM 0 H VAL A 10 -5.125 -9.683 -6.229 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.954 -12.462 -5.185 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.579 -9.813 -3.894 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.241 -11.130 -2.144 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.951 -11.618 -2.214 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.704 -12.627 -2.987 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.083 -10.250 -3.963 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.403 -11.677 -4.977 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.805 -10.051 -5.577 1.00 0.00 H new ATOM 198 N ARG A 11 -7.617 -12.263 -5.030 1.00 0.00 N ATOM 199 CA ARG A 11 -9.087 -12.060 -4.866 1.00 0.00 C ATOM 200 C ARG A 11 -9.741 -12.788 -3.648 1.00 0.00 C ATOM 201 O ARG A 11 -10.572 -12.225 -2.943 1.00 0.00 O ATOM 202 CB ARG A 11 -9.765 -12.428 -6.214 1.00 0.00 C ATOM 203 CG ARG A 11 -11.174 -11.809 -6.410 1.00 0.00 C ATOM 204 CD ARG A 11 -11.763 -12.013 -7.819 1.00 0.00 C ATOM 205 NE ARG A 11 -12.242 -13.411 -8.004 1.00 0.00 N ATOM 206 CZ ARG A 11 -12.630 -13.948 -9.161 1.00 0.00 C ATOM 207 NH1 ARG A 11 -12.594 -13.310 -10.305 1.00 0.00 N ATOM 208 NH2 ARG A 11 -13.069 -15.174 -9.157 1.00 0.00 N ATOM 0 H ARG A 11 -7.366 -13.037 -5.645 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.249 -11.011 -4.618 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.121 -12.103 -7.032 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.845 -13.513 -6.283 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.854 -12.243 -5.678 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.121 -10.740 -6.202 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -12.589 -11.319 -7.975 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.007 -11.782 -8.569 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.276 -14.007 -7.177 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.255 -12.349 -10.342 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.905 -13.775 -11.158 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.109 -15.698 -8.283 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.372 -15.610 -10.028 1.00 0.00 H new